def test_can_add_sites_one_by_one(self):
calcite = Crystal([4.99, 4.99, 17.002, 90, 90, 120], "R -3 c H")
assert calcite.sites == {}
calcite.add_sites({"Ca1": CALCITE_ATOMIC_SITES["Ca1"]})
calcite.add_sites({"C1": CALCITE_ATOMIC_SITES["C1"]})
calcite.add_sites({"O1": CALCITE_ATOMIC_SITES["O1"]})
expected_sites = {name: Site(ion, position)
for name, (ion, position) in CALCITE_ATOMIC_SITES.items()}
assert calcite.sites == expected_sites
def test_adding_multiple_sites_at_once(self):
calcite = Crystal([4.99, 4.99, 17.002, 90, 90, 120], "R -3 c H")
calcite.add_sites(CALCITE_ATOMIC_SITES)
expected_sites = {name: Site(ion, position)
for name, (ion, position) in CALCITE_ATOMIC_SITES.items()}
assert calcite.sites == expected_sites
